Compound Detail
CHEMBL329399
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Basic Information
| ChEMBL ID | CHEMBL329399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNNZADUMTZMIOQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
2.46
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.31 | 5.31 | 4850.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.28 | 5.28 | 5260.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.02 | 5.02 | 9530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 4850.0 | nM | 5.31 | Concentration required for 50% inhibition of growth in human colon adenocarcinom... | 12217364 |
| MCF7 | IC50 | = | 5160.0 | nM | 5.29 | Concentration required for 50% inhibition of growth in mammary gland breast aden... | 12217364 |
| Detroit 551 | IC50 | = | 5260.0 | nM | 5.28 | Concentration required for 50% inhibition of growth in normal human embryonic sk... | 12217364 |
| MKN-45 | IC50 | = | 6400.0 | nM | 5.19 | Concentration required for 50% inhibition of growth in human stomach adenocarcin... | 12217364 |
| HepG2 | IC50 | = | 9530.0 | nM | 5.02 | Concentration required for 50% inhibition of growth in human liver hepatoblastom... | 12217364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12217364 | 10.1016/s0960-894x(02)00532-2 | MES-SA | 2 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | A549 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | HepG2 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | MCF7 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | MKN-45 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | SW480 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | NPC-TW-039 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | Detroit 551 | 1 |
| 12217364 | 10.1016/s0960-894x(02)00532-2 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine